methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate

C20H19NO5 — CID 154638011

IUPACmethyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=C1)N(C(C)=O)C(=O)/C2=C(/OC)c1ccccc1
InChIInChI=1S/C20H19NO5/c1-12(22)21-16-11-14(20(24)26-3)9-10-15(16)17(19(21)23)18(25-2)13-7-5-4-6-8-13/h4-9,11,15H,10H2,1-3H3/b18-17+
InChIKeyANUUBUODKUZMRH-ISLYRVAYSA-N
MW353.37 g/mol
LogP2.44
Rot. Bonds3

About methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate

methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate (PubChem CID 154638011) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
PubChem CID154638011
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namemethyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
SMILESCOC(=O)C1=CCC2C(=C1)N(C(C)=O)C(=O)/C2=C(/OC)c1ccccc1
InChIInChI=1S/C20H19NO5/c1-12(22)21-16-11-14(20(24)26-3)9-10-15(16)17(19(21)23)18(25-2)13-7-5-4-6-8-13/h4-9,11,15H,10H2,1-3H3/b18-17+
InChIKeyANUUBUODKUZMRH-ISLYRVAYSA-N
XLogP2.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-fluorocyclohexa-1,5-diene-1-carboxylate
CID 164147787
Benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate
CID 57229040
methyl (3E)-3-[methoxy(phenyl)methylidene]-2-oxo-5,6-dihydro-1H-indole-6-carboxylate
CID 68198833
benzyl 6-ethyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 121389945
Benzyl 4-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)butanoate
CID 141015546
Methyl 1-(2-chloroacetyl)-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141236715
methyl 3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydro-1H-indole-6-carboxylate
CID 141236716
3-[methoxy(phenyl)methylidene]-3a,4-dihydro-1H-indol-2-one
CID 141326664
1-(2-Chloroacetyl)-3-[methoxy(phenyl)methylidene]-3a,4-dihydroindol-2-one
CID 141326665
Methyl 1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141480325
methyl (3Z)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate
CID 141486143
methyl (3E)-3-[methoxy(phenyl)methylidene]-7a-methyl-2-oxo-1,7-dihydroindole-6-carboxylate
CID 153246672

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The IUPAC name of methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate (CID 154638011) is methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The canonical SMILES for methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate is COC(=O)C1=CCC2C(=C1)N(C(C)=O)C(=O)/C2=C(/OC)c1ccccc1.
What is the InChIKey of methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
The InChIKey is ANUUBUODKUZMRH-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-12(22)21-16-11-14(20(24)26-3)9-10-15(16)17(19(21)23)18(25-2)13-7-5-4-6-8-13/h4-9,11,15H,10H2,1-3H3/b18-17+.
What are the key properties of methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate?
methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-1-acetyl-3-[methoxy(phenyl)methylidene]-2-oxo-3a,4-dihydroindole-6-carboxylate is sourced from PubChem (CID 154638011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).